MMsINC Database Search


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MMsINC code: MMs02836513

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₄

SMILES:

ClC1=C(Nc2cc(ccc2)C(OCCCC)=O)C(=O)N(C1=O)c1ccccc1C

InChI:

InChI=1/C22H21ClN2O4/c1-3-4-12-29-22(28)15-9-7-10-16(13-15)24-19-18(23)20(26)25(21(19)27)17-11-6-5-8-14(17)2/h5-11,13,24H,3-4,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.001 kcal/mol

Physical Properties
Molecular Weight: 412.873 g/mol	logS: -6.59653	SlogP: 4.49652	Reactive groups: 1

Topological Properties
Globularity: 0.0372078	Sterimol/B1: 3.13214	Sterimol/B2: 4.05558	Sterimol/B3: 4.23977
Sterimol/B4: 7.366	Sterimol/L: 21.4369

Surface and Volume Properties
Accessible surface: 701.455	Positive charged surface: 382.402	Negative charged surface: 319.054	Volume: 381.875
Hydrophobic surface: 561.666	Hydrophilic surface: 139.789

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.